5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol

C28H40O2 — CID 66842936

IUPAC5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCc1c(O)cc(C=Cc2ccccc2)cc1O
InChIInChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26-27(29)22-25(23-28(26)30)21-20-24-17-14-13-15-18-24/h13-15,17-18,20-23,29-30H,2-12,16,19H2,1H3
InChIKeyCXHUAGXEAIRSGS-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.51
Rot. Bonds15

About 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol

5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol (PubChem CID 66842936) has the molecular formula C28H40O2 and a molecular weight of 408.63 g/mol. Its IUPAC name is 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol.

Molecular Properties

Compound Name5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol
PubChem CID66842936
Molecular FormulaC28H40O2
Molecular Weight408.63 g/mol
Exact Mass408.30
IUPAC Name5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCc1c(O)cc(C=Cc2ccccc2)cc1O
InChIInChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26-27(29)22-25(23-28(26)30)21-20-24-17-14-13-15-18-24/h13-15,17-18,20-23,29-30H,2-12,16,19H2,1H3
InChIKeyCXHUAGXEAIRSGS-UHFFFAOYSA-N
XLogP8.51
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 6439521
3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
CID 150279149
4-nonyl-2,6-bis(2-phenylethenyl)phenol
CID 54556617
2-pentylbenzene-1,3-diol
CID 15007741
2-decyl-5-nonylbenzene-1,3-diol
CID 174774661
pentan-1-ol;(E)-stilbene
CID 172553874
1-nonyl-2-(2-phenylethenyl)benzene
CID 91593587
1-[4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)phenoxy]-4,5-dimethyl-2-nonyl-3-(2-phenylethenyl)benzene
CID 87348291
4-hexyl-2-[(Z)-1-hydroxy-2-phenylethenyl]phenol
CID 5376500
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-hexyl-4-phenylbenzene-1,3-diol
CID 23109189
2,3,5-triheptylbenzene-1,4-diol
CID 139946372

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol?
The IUPAC name of 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol (CID 66842936) is 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol.
What is the SMILES notation for 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol?
The canonical SMILES for 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol is CCCCCCCCCCCCCCc1c(O)cc(C=Cc2ccccc2)cc1O.
What is the InChIKey of 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol?
The InChIKey is CXHUAGXEAIRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-26-27(29)22-25(23-28(26)30)21-20-24-17-14-13-15-18-24/h13-15,17-18,20-23,29-30H,2-12,16,19H2,1H3.
What are the key properties of 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol?
5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol has a molecular weight of 408.63 g/mol, XLogP of 8.51, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol is sourced from PubChem (CID 66842936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).